LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05152635574 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region whole block 0 61.31071905285069 -61.31477057920643 61.31477057920643 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -61.3148 0) to (61.3107 61.3148 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.31477057920643 INF INF units box lattice fcc 4.05152635574 orient x 15 -2 0 orient y 2 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.55145 4.55145 4.05153 create_atoms 1 region upper Created 918 atoms group upper type 1 918 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.8097356776897 0 0.3333333333333333 region lower block INF INF -61.31477057920643 0.0 INF INF units box lattice fcc 4.05152635574 orient x 15 2 0 orient y -2 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.55145 4.55145 4.05153 create_atoms 2 region lower Created 918 atoms group lower type 2 918 atoms in group lower displace_atoms lower move -6.8097356776897 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02576317787 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 31 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 26 atoms, new total = 1810 min_style cg minimize 1e-15 1e-15 5000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6037.0228 0 -6037.0228 3609.4908 303 0 -6061.2548 0 -6061.2548 -3571.5116 Loop time of 2.57769 on 1 procs for 303 steps with 1810 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6037.02275374 -6061.25480224 -6061.25480224 Force two-norm initial, final = 42.8843 9.93112e-06 Force max component initial, final = 11.5186 1.46119e-06 Final line search alpha, max atom move = 1 1.46119e-06 Iterations, force evaluations = 303 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.526 | 2.526 | 2.526 | 0.0 | 97.99 Neigh | 0.00565 | 0.00565 | 0.00565 | 0.0 | 0.22 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02147 | | | 0.83 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11000 ave 11000 max 11000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203091 ave 203091 max 203091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203091 Ave neighs/atom = 112.205 Neighbor list builds = 1 Dangerous builds = 0 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1.0e-25 1.0e-25 1000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 303 0 -6061.2548 0 -6061.2548 -3571.5116 30461.423 1303 0 -6061.344 0 -6061.344 -760.71323 30372.524 Loop time of 8.99814 on 1 procs for 1000 steps with 1810 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6061.25480224 -6061.34402031 -6061.34402038 Force two-norm initial, final = 85.0121 0.0360044 Force max component initial, final = 64.0586 0.0175128 Final line search alpha, max atom move = 0.0262098 0.000459007 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.596 | 8.596 | 8.596 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074426 | 0.074426 | 0.074426 | 0.0 | 0.83 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3277 | | | 3.64 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11005 ave 11005 max 11005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203400 ave 203400 max 203400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203400 Ave neighs/atom = 112.376 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 compute csym all centro/atom fcc compute csymsum all reduce sum c_csym compute eng all pe/atom compute eatoms all reduce sum c_eng compute distance all pair/local dist compute mindist all reduce min c_distance reset_timestep 0 run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 5.649 | 5.649 | 5.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6061.344 0 -6061.344 -760.71323 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11005 ave 11005 max 11005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203459 ave 203459 max 203459 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203459 Ave neighs/atom = 112.408 Neighbor list builds = 0 Dangerous builds = 0 thermo 0 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms c_mindist c_csymsum run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Per MPI rank memory allocation (min/avg/max) = 5.649 | 5.649 | 5.649 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6061.344 61.24418 122.62954 4.0440913 -760.71323 0.92281187 -2283.7386 0.67614519 -6061.344 2.6308484 823.76514 Loop time of 0 on 1 procs for 0 steps with 1810 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11005 ave 11005 max 11005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203459 ave 203459 max 203459 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239964 ave 239964 max 239964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239964 Ave neighs/atom = 132.577 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_015.1893/energy.out -6061.34402037972 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_015.1893/numatoms.out 1810 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_015.1893/mindistance.out 2.63084842326786 write_dump all cfg output/dump_015.1893/dump_post.cfg mass type xs ys zs id type xs ys zs c_csym c_eng modify element Al Al print "This indicates that LAMMPS ran successfully" file output/dump_015.1893/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11